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Mechanism of Covalency Induced Electric Polarization
https://aist.repo.nii.ac.jp/records/2001798
https://aist.repo.nii.ac.jp/records/2001798b78b9e51-34ca-4ce3-bda0-6703c98c774b
| Item type | Research Data (v9)(1) | |||||||||
|---|---|---|---|---|---|---|---|---|---|---|
| PubDate | 2015-01-01 | |||||||||
| Data name | ||||||||||
| Title | Mechanism of Covalency Induced Electric Polarization | |||||||||
| Language | en | |||||||||
| Description of data | ||||||||||
| Description Type | Abstract | |||||||||
| Description | Based on the analysis of Born effective charges, an important concept of covalency-enhanced polarization has been established, particularly for ferroelectric perovskite transition metal oxides (TMO). However, its detailed mechanism has not been clearly explained. Furthermore, recent experimental and theoretical works on the organic ferroelectrics TTF-CA (tetrathiafulvalene- p-chloranil) have revealed that the covalency induced polarization is one to two orders of magnitude larger than that of the ionic polarization and moreover that the two contributions are in the opposite direction. Here we propose a new formalism to analyze the detailed mechanism of the covalency induced polarization. We give a general framework of the formalism within the framework of maximally localized Wannier Orbitals and apply it to TTF-CA an organic exotic ferroelectrics and BaTiO3 a typical ferroelectric perovskite TMO. This formalism clarifies the mechanism how a small change in the electronic structure can make significant contributions to polarization. It also discriminates two components in the electronic contribution to polarization. One is related to changes in the electron density distribution and the other does not produce any changes in it. | |||||||||
| Language | en | |||||||||
| Author (Creator) name |
寺倉 清之
× 寺倉 清之
× 石橋 章司
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| Access Rights | ||||||||||
| Access Rights | open access | |||||||||
| Access Rights URI | http://purl.org/coar/access_right/c_abf2 | |||||||||
| APC | ||||||||||
| APC | Not required | |||||||||
| Rights Holder | ||||||||||
| Right Holder Name | 寺倉 清之 | |||||||||
| Language | en | |||||||||
| Publisher | ||||||||||
| Publisher | JPS | |||||||||
| Language | en | |||||||||
| Date | ||||||||||
| Date | 2015-01-01 | |||||||||
| Date Type | Issued | |||||||||
| Language | ||||||||||
| Language | eng | |||||||||
| Resource Type | ||||||||||
| Resource Type Identifier | http://purl.org/coar/resource_type/c_6501 | |||||||||
| Resource Type | journal article | |||||||||
| Identifier | ||||||||||
| Identifier | 10.1103/PhysRevB.91.195120 | |||||||||
| Identifier Type | DOI | |||||||||
| Relation | ||||||||||
| Relation Type | isVersionOf | |||||||||
| Identifier Type | URI | |||||||||
| Related Identifier | http://journals.aps.org/prb/abstract/10.1103/PhysRevB.91.195120 | |||||||||
| Language | ja | |||||||||
| Related Title | 関連 URI | |||||||||
| Source Title | ||||||||||
| Source Title | JPS Conference Proceedings | |||||||||
| Language | en | |||||||||
| Volume Number | ||||||||||
| Volume | 5 | |||||||||
| Page Start | ||||||||||
| Start Page | 011018_1 | |||||||||
| Page End | ||||||||||
| End Page | 011018_9 | |||||||||
